# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db341c3e-af0d-4462-8b91-302eee61f988/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for KNaTe / Pnma (62) / materials id 8755](https://mdr.nims.go.jp/datasets/a92fdc41-38be-4aab-bcbf-3697df52e824)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na K Te   1.0     8.5071589400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0945688999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2517881200000005 Na K Te   4   4   4Direct   0.6463984600000000  0.2500000000000000  0.0730097200000000   0.1463984600000000  0.2500000000000000  0.4269902800000000   0.3536015400000000  0.7500000000000000  0.9269902800000001   0.8536015400000000  0.7500000000000000  0.5730097199999999   0.4860787500000000  0.7500000000000000  0.3139630500000000   0.0139212500000000  0.2500000000000000  0.8139630500000000   0.9860787500000000  0.7500000000000000  0.1860369500000000   0.5139212500000000  0.2500000000000000  0.6860369500000000   0.7767620500000000  0.2500000000000000  0.3921365300000000   0.2767620500000000  0.2500000000000000  0.1078634700000000   0.7232379500000000  0.7500000000000000  0.8921365300000000   0.2232379500000000  0.7500000000000000  0.6078634700000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000